PUBCHEM-ZINC05424240

MMsINC code: MMs03265824

• Type: Neutral
• Formula: C₉H₁₄O₂
• SMILES: O=C1CC(=O)CC1CCCC
• InChI: InChI=1/C9H14O2/c1-2-3-4-7-5-8(10)6-9(7)11/h7H,2-6H2,1H3/t7-/m1/s1

Potential Energy
Epot(MMFF94)=11.4915 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.209 g/mol
• logS: -1.79527
• SlogP: 1.7248
• Reactive groups: 0

Topological Properties

• Globularity: 0.103419
• Sterimol/B1: 3.19846
• Sterimol/B2: 3.28288
• Sterimol/B3: 3.5107
• Sterimol/B4: 3.89344
• Sterimol/L: 11.7844

Surface and Volume Properties

• Accessible surface: 361.725
• Positive charged surface: 242.53
• Negative charged surface: 119.195
• Volume: 162
• Hydrophobic surface: 254.355
• Hydrophilic surface: 107.37

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1